N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

C26H20F9N5S — CID 11699997

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
SMILESCSc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C26H20F9N5S/c1-39-37-23(36-38-39)40(13-15-9-18(25(30,31)32)12-19(10-15)26(33,34)35)14-16-11-17(24(27,28)29)7-8-20(16)21-5-3-4-6-22(21)41-2/h3-12H,13-14H2,1-2H3
InChIKeyRXCHLDAWZXXJNK-UHFFFAOYSA-N
MW605.53 g/mol
LogP7.86
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (PubChem CID 11699997) has the molecular formula C26H20F9N5S and a molecular weight of 605.53 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
PubChem CID11699997
Molecular FormulaC26H20F9N5S
Molecular Weight605.53 g/mol
Exact Mass605.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
SMILESCSc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C26H20F9N5S/c1-39-37-23(36-38-39)40(13-15-9-18(25(30,31)32)12-19(10-15)26(33,34)35)14-16-11-17(24(27,28)29)7-8-20(16)21-5-3-4-6-22(21)41-2/h3-12H,13-14H2,1-2H3
InChIKeyRXCHLDAWZXXJNK-UHFFFAOYSA-N
XLogP7.86
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 11570714
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-fluoro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 11642812
N-[3,5-Bis(trifluoromethyl)benzyl]-2-methyl-N-[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)benzyl]-2H-tetrazol-5-amine
CID 24757851
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1S)-1-piperidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 24757852
3-[2-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 57877936
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-phenylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 57877946
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 57877950
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 57877962
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 57877964
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-phenylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 57877984
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]methyl]tetrazol-5-amine
CID 57877993
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 57877996

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (CID 11699997) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is CSc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The InChIKey is RXCHLDAWZXXJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F9N5S/c1-39-37-23(36-38-39)40(13-15-9-18(25(30,31)32)12-19(10-15)26(33,34)35)14-16-11-17(24(27,28)29)7-8-20(16)21-5-3-4-6-22(21)41-2/h3-12H,13-14H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine has a molecular weight of 605.53 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 11699997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).