5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole

C22H24Cl2F2N8 — CID 18994866

IUPAC5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2c(Cl)cc(Cl)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H24Cl2F2N8/c1-3-5-6-18-27-21(22(25,26)11-4-2)30-33(18)13-14-7-9-15(10-8-14)34-17(24)12-16(23)19(34)20-28-31-32-29-20/h7-10,12H,3-6,11,13H2,1-2H3,(H,28,29,31,32)
InChIKeyDUBHNTKYMQDVQN-UHFFFAOYSA-N
MW509.39 g/mol
LogP5.84
Rot. Bonds10

About 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole

5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole (PubChem CID 18994866) has the molecular formula C22H24Cl2F2N8 and a molecular weight of 509.39 g/mol. Its IUPAC name is 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole
PubChem CID18994866
Molecular FormulaC22H24Cl2F2N8
Molecular Weight509.39 g/mol
Exact Mass508.15
IUPAC Name5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2c(Cl)cc(Cl)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H24Cl2F2N8/c1-3-5-6-18-27-21(22(25,26)11-4-2)30-33(18)13-14-7-9-15(10-8-14)34-17(24)12-16(23)19(34)20-28-31-32-29-20/h7-10,12H,3-6,11,13H2,1-2H3,(H,28,29,31,32)
InChIKeyDUBHNTKYMQDVQN-UHFFFAOYSA-N
XLogP5.84
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile
CID 18995176
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-[3,5-dichloro-1-[4-[(4,5-dibromo-2-butylimidazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18426025
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19904206
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-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-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903826
5-[1-[4-[(5-butyl-3-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994898

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 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) is 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole is CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2c(Cl)cc(Cl)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole?
The InChIKey is DUBHNTKYMQDVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F2N8/c1-3-5-6-18-27-21(22(25,26)11-4-2)30-33(18)13-14-7-9-15(10-8-14)34-17(24)12-16(23)19(34)20-28-31-32-29-20/h7-10,12H,3-6,11,13H2,1-2H3,(H,28,29,31,32).
What are the key properties of 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole has a molecular weight of 509.39 g/mol, XLogP of 5.84, 10 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-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).