5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole

C19H18ClF3N8 — CID 18994898

IUPAC5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(Cl)nn1Cc1ccc(-n2ccc(C(F)(F)F)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C19H18ClF3N8/c1-2-3-4-15-24-18(20)27-31(15)11-12-5-7-13(8-6-12)30-10-9-14(19(21,22)23)16(30)17-25-28-29-26-17/h5-10H,2-4,11H2,1H3,(H,25,26,28,29)
InChIKeyWQDXJPAOHQMTHU-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.31
Rot. Bonds7

About 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole

5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (PubChem CID 18994898) has the molecular formula C19H18ClF3N8 and a molecular weight of 450.86 g/mol. Its IUPAC name is 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
PubChem CID18994898
Molecular FormulaC19H18ClF3N8
Molecular Weight450.86 g/mol
Exact Mass450.13
IUPAC Name5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(Cl)nn1Cc1ccc(-n2ccc(C(F)(F)F)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C19H18ClF3N8/c1-2-3-4-15-24-18(20)27-31(15)11-12-5-7-13(8-6-12)30-10-9-14(19(21,22)23)16(30)17-25-28-29-26-17/h5-10H,2-4,11H2,1H3,(H,25,26,28,29)
InChIKeyWQDXJPAOHQMTHU-UHFFFAOYSA-N
XLogP4.31
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994852
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-chloropyrrol-2-yl]-2H-tetrazole
CID 18994753
5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 19804420
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994797
5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994995
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
CID 18994818
1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile
CID 18994814
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole
CID 18994866
5-[1-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18995014
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole
CID 18994993
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole
CID 19804402

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (CID 18994898) is 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(Cl)nn1Cc1ccc(-n2ccc(C(F)(F)F)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?
The InChIKey is WQDXJPAOHQMTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N8/c1-2-3-4-15-24-18(20)27-31(15)11-12-5-7-13(8-6-12)30-10-9-14(19(21,22)23)16(30)17-25-28-29-26-17/h5-10H,2-4,11H2,1H3,(H,25,26,28,29).
What are the key properties of 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole has a molecular weight of 450.86 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).