[3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine

C14H16N6S — CID 104604361

IUPAC[3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine
SMILESCc1nn(-c2ccccc2)c(Sc2ncnn2C)c1CN
InChIInChI=1S/C14H16N6S/c1-10-12(8-15)13(21-14-16-9-17-19(14)2)20(18-10)11-6-4-3-5-7-11/h3-7,9H,8,15H2,1-2H3
InChIKeyBGTGZKRXBSCJJT-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.92
Rot. Bonds4

About [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine

[3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine (PubChem CID 104604361) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine
PubChem CID104604361
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name[3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine
SMILESCc1nn(-c2ccccc2)c(Sc2ncnn2C)c1CN
InChIInChI=1S/C14H16N6S/c1-10-12(8-15)13(21-14-16-9-17-19(14)2)20(18-10)11-6-4-3-5-7-11/h3-7,9H,8,15H2,1-2H3
InChIKeyBGTGZKRXBSCJJT-UHFFFAOYSA-N
XLogP1.92
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine with MolForge

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Related Compounds

[5-(1H-imidazol-2-ylsulfanyl)-3-methyl-1-phenylpyrazol-4-yl]methanamine
CID 107783045
2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine
CID 63818020
1,3-dimethyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-amine
CID 104602839
(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
CID 63758578
[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]quinolin-3-yl]methanamine
CID 104603486
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501
4-(aminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43122262
(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)methanol
CID 63814567
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706899
N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 63813577
1-(5-tert-butylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)propan-2-amine
CID 63835282
(3-methyl-1-phenyl-5-propylsulfanylpyrazol-4-yl)methanol
CID 15252513

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine?
The IUPAC name of [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine (CID 104604361) is [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine.
What is the SMILES notation for [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine?
The canonical SMILES for [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine is Cc1nn(-c2ccccc2)c(Sc2ncnn2C)c1CN.
What is the InChIKey of [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine?
The InChIKey is BGTGZKRXBSCJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-10-12(8-15)13(21-14-16-9-17-19(14)2)20(18-10)11-6-4-3-5-7-11/h3-7,9H,8,15H2,1-2H3.
What are the key properties of [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine?
[3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine has a molecular weight of 300.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine is sourced from PubChem (CID 104604361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).