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

C13H14N6S — CID 43729255

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1[nH]ncc1CNc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C13H14N6S/c1-9-10(7-16-18-9)6-14-11-2-4-12(5-3-11)20-13-15-8-17-19-13/h2-5,7-8,14H,6H2,1H3,(H,16,18)(H,15,17,19)
InChIKeyVVXIXCHNCPLSOL-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.60
Rot. Bonds5

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

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729255) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729255
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1[nH]ncc1CNc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C13H14N6S/c1-9-10(7-16-18-9)6-14-11-2-4-12(5-3-11)20-13-15-8-17-19-13/h2-5,7-8,14H,6H2,1H3,(H,16,18)(H,15,17,19)
InChIKeyVVXIXCHNCPLSOL-UHFFFAOYSA-N
XLogP2.60
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729255) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is Cc1[nH]ncc1CNc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is VVXIXCHNCPLSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-9-10(7-16-18-9)6-14-11-2-4-12(5-3-11)20-13-15-8-17-19-13/h2-5,7-8,14H,6H2,1H3,(H,16,18)(H,15,17,19).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 286.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).