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

C14H16N6S — CID 43729254

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C14H16N6S/c1-9-13(10(2)19-18-9)7-15-11-3-5-12(6-4-11)21-14-16-8-17-20-14/h3-6,8,15H,7H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyGFZVOIUSMHZMIJ-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.91
Rot. Bonds5

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

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729254) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729254
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1n[nH]c(C)c1CNc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C14H16N6S/c1-9-13(10(2)19-18-9)7-15-11-3-5-12(6-4-11)21-14-16-8-17-20-14/h3-6,8,15H,7H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyGFZVOIUSMHZMIJ-UHFFFAOYSA-N
XLogP2.91
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729254) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is Cc1n[nH]c(C)c1CNc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is GFZVOIUSMHZMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-9-13(10(2)19-18-9)7-15-11-3-5-12(6-4-11)21-14-16-8-17-20-14/h3-6,8,15H,7H2,1-2H3,(H,18,19)(H,16,17,20).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 300.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).