3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine

C14H13N5S — CID 807941

IUPAC3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C14H13N5S/c15-19-13(12-6-8-16-9-7-12)17-18-14(19)20-10-11-4-2-1-3-5-11/h1-9H,10,15H2
InChIKeyLTPQUFDNIVEWEE-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.35
Rot. Bonds4

About 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine

3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine (PubChem CID 807941) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
PubChem CID807941
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C14H13N5S/c15-19-13(12-6-8-16-9-7-12)17-18-14(19)20-10-11-4-2-1-3-5-11/h1-9H,10,15H2
InChIKeyLTPQUFDNIVEWEE-UHFFFAOYSA-N
XLogP2.35
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 121238705
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 937718
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
2-[4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenoxy]acetamide
CID 73335786
3-pentylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194699
3-(4-fluorophenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861692
3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194701
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762775
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine (CID 807941) is 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine is Nn1c(SCc2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The InChIKey is LTPQUFDNIVEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c15-19-13(12-6-8-16-9-7-12)17-18-14(19)20-10-11-4-2-1-3-5-11/h1-9H,10,15H2.
What are the key properties of 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine?
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine has a molecular weight of 283.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 807941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).