N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C13H14N6S — CID 43729256

IUPACN-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCn1nccc1CNc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C13H14N6S/c1-19-11(6-7-17-19)8-14-10-2-4-12(5-3-10)20-13-15-9-16-18-13/h2-7,9,14H,8H2,1H3,(H,15,16,18)
InChIKeyGBNZAJLDUMQZNH-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.30
Rot. Bonds5

About N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729256) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729256
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCn1nccc1CNc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C13H14N6S/c1-19-11(6-7-17-19)8-14-10-2-4-12(5-3-10)20-13-15-9-16-18-13/h2-7,9,14H,8H2,1H3,(H,15,16,18)
InChIKeyGBNZAJLDUMQZNH-UHFFFAOYSA-N
XLogP2.30
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729256) is N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is Cn1nccc1CNc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is GBNZAJLDUMQZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-19-11(6-7-17-19)8-14-10-2-4-12(5-3-10)20-13-15-9-16-18-13/h2-7,9,14H,8H2,1H3,(H,15,16,18).
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 286.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).