5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile

C14H17N5OS — CID 65339756

IUPAC5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2nnc(N)n2C(C)C)cc1C#N
InChIInChI=1S/C14H17N5OS/c1-9(2)19-13(16)17-18-14(19)21-8-10-4-5-12(20-3)11(6-10)7-15/h4-6,9H,8H2,1-3H3,(H2,16,17)
InChIKeyFZVFCGHHKMAHGQ-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.61
Rot. Bonds5

About 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile

5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 65339756) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID65339756
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2nnc(N)n2C(C)C)cc1C#N
InChIInChI=1S/C14H17N5OS/c1-9(2)19-13(16)17-18-14(19)21-8-10-4-5-12(20-3)11(6-10)7-15/h4-6,9H,8H2,1-3H3,(H2,16,17)
InChIKeyFZVFCGHHKMAHGQ-UHFFFAOYSA-N
XLogP2.61
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107881791
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63580138
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 46306156
2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile
CID 106791672
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile (CID 65339756) is 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile is COc1ccc(CSc2nnc(N)n2C(C)C)cc1C#N.
What is the InChIKey of 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is FZVFCGHHKMAHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-9(2)19-13(16)17-18-14(19)21-8-10-4-5-12(20-3)11(6-10)7-15/h4-6,9H,8H2,1-3H3,(H2,16,17).
What are the key properties of 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile?
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 303.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65339756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).