3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine

C11H13N9S2 — CID 23660778

IUPAC3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1cccc(CSc2nncn2N)n1
InChIInChI=1S/C11H13N9S2/c12-19-6-14-17-10(19)21-4-8-2-1-3-9(16-8)5-22-11-18-15-7-20(11)13/h1-3,6-7H,4-5,12-13H2
InChIKeyPBRNMDLEWZFZJV-UHFFFAOYSA-N
MW335.42 g/mol
LogP0.28
Rot. Bonds6

About 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine

3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 23660778) has the molecular formula C11H13N9S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID23660778
Molecular FormulaC11H13N9S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1cccc(CSc2nncn2N)n1
InChIInChI=1S/C11H13N9S2/c12-19-6-14-17-10(19)21-4-8-2-1-3-9(16-8)5-22-11-18-15-7-20(11)13/h1-3,6-7H,4-5,12-13H2
InChIKeyPBRNMDLEWZFZJV-UHFFFAOYSA-N
XLogP0.28
TPSA126.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.42
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 3520280
3-(thiophen-2-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 130979384
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 8942054
3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7978022
3-(2-phenylethylsulfanyl)-1,2,4-triazol-4-amine
CID 7730055
2-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63581836
3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 741329
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352430
3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 77110761
5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 55213514
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 110656482
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 7977823

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 23660778) is 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine is Nn1cnnc1SCc1cccc(CSc2nncn2N)n1.
What is the InChIKey of 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is PBRNMDLEWZFZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N9S2/c12-19-6-14-17-10(19)21-4-8-2-1-3-9(16-8)5-22-11-18-15-7-20(11)13/h1-3,6-7H,4-5,12-13H2.
What are the key properties of 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 335.42 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 23660778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).