(3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane

C16H20F3N5S — CID 97001223

IUPAC(3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane
SMILESCS[C@@H]1CCCCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3N5S/c1-25-14-4-2-3-9-23(10-14)11-15-20-21-22-24(15)13-7-5-12(6-8-13)16(17,18)19/h5-8,14H,2-4,9-11H2,1H3/t14-/m1/s1
InChIKeyMFAMRGFRUBKOFL-CQSZACIVSA-N
MW371.43 g/mol
LogP3.40
Rot. Bonds4

About (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane

(3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane (PubChem CID 97001223) has the molecular formula C16H20F3N5S and a molecular weight of 371.43 g/mol. Its IUPAC name is (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name(3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane
PubChem CID97001223
Molecular FormulaC16H20F3N5S
Molecular Weight371.43 g/mol
Exact Mass371.14
IUPAC Name(3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane
SMILESCS[C@@H]1CCCCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3N5S/c1-25-14-4-2-3-9-23(10-14)11-15-20-21-22-24(15)13-7-5-12(6-8-13)16(17,18)19/h5-8,14H,2-4,9-11H2,1H3/t14-/m1/s1
InChIKeyMFAMRGFRUBKOFL-CQSZACIVSA-N
XLogP3.40
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903894
cyclopropyl-[4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55856055
3,3-dimethyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-amine
CID 120776522
5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 56599941
1-ethyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-2-one
CID 123925176
N-pentyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 55856960
N-[[1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 155944636
N-methyl-1-[(1-phenyltetrazol-5-yl)methyl]piperidin-3-amine;hydrochloride
CID 119920301
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
N,2-dimethyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]cyclohexan-1-amine
CID 112844003
(4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine
CID 154841833
1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
CID 52688067

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane?
The IUPAC name of (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane (CID 97001223) is (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane?
The canonical SMILES for (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane is CS[C@@H]1CCCCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane?
The InChIKey is MFAMRGFRUBKOFL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20F3N5S/c1-25-14-4-2-3-9-23(10-14)11-15-20-21-22-24(15)13-7-5-12(6-8-13)16(17,18)19/h5-8,14H,2-4,9-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane?
(3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane has a molecular weight of 371.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 97001223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).