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

C13H12N6S — CID 62759733

IUPACN-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESc1ncc(CNc2ccc(Sc3ncn[nH]3)cc2)cn1
InChIInChI=1S/C13H12N6S/c1-3-12(20-13-17-9-18-19-13)4-2-11(1)16-7-10-5-14-8-15-6-10/h1-6,8-9,16H,7H2,(H,17,18,19)
InChIKeyFVEWHPWZMNLBRX-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.36
Rot. Bonds5

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

N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 62759733) has the molecular formula C13H12N6S and a molecular weight of 284.35 g/mol. Its IUPAC name is N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID62759733
Molecular FormulaC13H12N6S
Molecular Weight284.35 g/mol
Exact Mass284.08
IUPAC NameN-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESc1ncc(CNc2ccc(Sc3ncn[nH]3)cc2)cn1
InChIInChI=1S/C13H12N6S/c1-3-12(20-13-17-9-18-19-13)4-2-11(1)16-7-10-5-14-8-15-6-10/h1-6,8-9,16H,7H2,(H,17,18,19)
InChIKeyFVEWHPWZMNLBRX-UHFFFAOYSA-N
XLogP2.36
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridin-3-amine
CID 9795779
N-(4-methylphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9796249
N-(4-methylphenyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9817701
N-(2-methylphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757241
N-{4-[(2-pyrimidinylamino)sulfonyl]phenyl}-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2197372
N-(4-methylsulfanylphenyl)-6-pentylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 171357089
US11452717, Example 480
CID 135231073
N-[4-(difluoromethylsulfanyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 42226833
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 11971502
5-fluoro-N-methyl-4-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-2-amine
CID 80863567
5-Fluoro-4-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-2-amine
CID 80892957
[5-Fluoro-4-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-2-yl]hydrazine
CID 80924162

Frequently Asked Questions

What is the IUPAC name of N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 62759733) is N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is c1ncc(CNc2ccc(Sc3ncn[nH]3)cc2)cn1.
What is the InChIKey of N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is FVEWHPWZMNLBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6S/c1-3-12(20-13-17-9-18-19-13)4-2-11(1)16-7-10-5-14-8-15-6-10/h1-6,8-9,16H,7H2,(H,17,18,19).
What are the key properties of N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 284.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 62759733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).