2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H16F3N7OS — CID 162661964

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(OC(F)(F)F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C21H16F3N7OS/c1-12-10-18(26-13-6-8-14(9-7-13)32-21(22,23)24)31-19(25-12)29-20(30-31)33-11-17-27-15-4-2-3-5-16(15)28-17/h2-10,26H,11H2,1H3,(H,27,28)
InChIKeyPYFGOOUDDKHTTH-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.24
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162661964) has the molecular formula C21H16F3N7OS and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162661964
Molecular FormulaC21H16F3N7OS
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(OC(F)(F)F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C21H16F3N7OS/c1-12-10-18(26-13-6-8-14(9-7-13)32-21(22,23)24)31-19(25-12)29-20(30-31)33-11-17-27-15-4-2-3-5-16(15)28-17/h2-10,26H,11H2,1H3,(H,27,28)
InChIKeyPYFGOOUDDKHTTH-UHFFFAOYSA-N
XLogP5.24
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
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2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
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2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
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(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 166628656
6-(difluoromethoxy)-2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-1H-benzimidazole
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3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine
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CID 70689598

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162661964) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(OC(F)(F)F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PYFGOOUDDKHTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7OS/c1-12-10-18(26-13-6-8-14(9-7-13)32-21(22,23)24)31-19(25-12)29-20(30-31)33-11-17-27-15-4-2-3-5-16(15)28-17/h2-10,26H,11H2,1H3,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 471.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162661964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).