N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C12H12N6S — CID 43729258

IUPACN-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESc1cc(CNc2ccc(Sc3ncn[nH]3)cc2)[nH]n1
InChIInChI=1S/C12H12N6S/c1-3-11(19-12-14-8-16-18-12)4-2-9(1)13-7-10-5-6-15-17-10/h1-6,8,13H,7H2,(H,15,17)(H,14,16,18)
InChIKeySYBARCPOFLGLJN-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.29
Rot. Bonds5

About N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729258) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729258
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC NameN-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESc1cc(CNc2ccc(Sc3ncn[nH]3)cc2)[nH]n1
InChIInChI=1S/C12H12N6S/c1-3-11(19-12-14-8-16-18-12)4-2-9(1)13-7-10-5-6-15-17-10/h1-6,8,13H,7H2,(H,15,17)(H,14,16,18)
InChIKeySYBARCPOFLGLJN-UHFFFAOYSA-N
XLogP2.29
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729258) is N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is c1cc(CNc2ccc(Sc3ncn[nH]3)cc2)[nH]n1.
What is the InChIKey of N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is SYBARCPOFLGLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c1-3-11(19-12-14-8-16-18-12)4-2-9(1)13-7-10-5-6-15-17-10/h1-6,8,13H,7H2,(H,15,17)(H,14,16,18).
What are the key properties of N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 272.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).