4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine

C14H12BrN5S — CID 136540437

IUPAC4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine
SMILESNc1cc(CSc2n[nH]c(-c3ccc(Br)cc3)n2)ccn1
InChIInChI=1S/C14H12BrN5S/c15-11-3-1-10(2-4-11)13-18-14(20-19-13)21-8-9-5-6-17-12(16)7-9/h1-7H,8H2,(H2,16,17)(H,18,19,20)
InChIKeyCQRVBMIGFUQSBB-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.50
Rot. Bonds4

About 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine

4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine (PubChem CID 136540437) has the molecular formula C14H12BrN5S and a molecular weight of 362.26 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine
PubChem CID136540437
Molecular FormulaC14H12BrN5S
Molecular Weight362.26 g/mol
Exact Mass361.00
IUPAC Name4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine
SMILESNc1cc(CSc2n[nH]c(-c3ccc(Br)cc3)n2)ccn1
InChIInChI=1S/C14H12BrN5S/c15-11-3-1-10(2-4-11)13-18-14(20-19-13)21-8-9-5-6-17-12(16)7-9/h1-7H,8H2,(H2,16,17)(H,18,19,20)
InChIKeyCQRVBMIGFUQSBB-UHFFFAOYSA-N
XLogP3.50
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine?
The IUPAC name of 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine (CID 136540437) is 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine.
What is the SMILES notation for 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine?
The canonical SMILES for 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine is Nc1cc(CSc2n[nH]c(-c3ccc(Br)cc3)n2)ccn1.
What is the InChIKey of 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine?
The InChIKey is CQRVBMIGFUQSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5S/c15-11-3-1-10(2-4-11)13-18-14(20-19-13)21-8-9-5-6-17-12(16)7-9/h1-7H,8H2,(H2,16,17)(H,18,19,20).
What are the key properties of 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine?
4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine has a molecular weight of 362.26 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine is sourced from PubChem (CID 136540437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).