N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine

C14H14N6 — CID 86804409

IUPACN-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
SMILESCc1cc(CNc2ncccn2)ccc1-n1cncn1
InChIInChI=1S/C14H14N6/c1-11-7-12(8-18-14-16-5-2-6-17-14)3-4-13(11)20-10-15-9-19-20/h2-7,9-10H,8H2,1H3,(H,16,17,18)
InChIKeyMHWROHGGTAIXGH-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.98
Rot. Bonds4

About N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine

N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 86804409) has the molecular formula C14H14N6 and a molecular weight of 266.31 g/mol. Its IUPAC name is N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
PubChem CID86804409
Molecular FormulaC14H14N6
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC NameN-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
SMILESCc1cc(CNc2ncccn2)ccc1-n1cncn1
InChIInChI=1S/C14H14N6/c1-11-7-12(8-18-14-16-5-2-6-17-14)3-4-13(11)20-10-15-9-19-20/h2-7,9-10H,8H2,1H3,(H,16,17,18)
InChIKeyMHWROHGGTAIXGH-UHFFFAOYSA-N
XLogP1.98
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridin-2-amine
CID 75498235
1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-2-phenylpropan-2-ol
CID 111466866
2-[4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]acetonitrile
CID 86785873
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 86782894
N,N-dimethyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]pyridine-4-carboxamide
CID 86801668
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62120050
N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 106816674
3,3-dimethyl-4-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-1-ol
CID 111470752
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
CID 75386376
5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
CID 126772202

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine (CID 86804409) is N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine is Cc1cc(CNc2ncccn2)ccc1-n1cncn1.
What is the InChIKey of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is MHWROHGGTAIXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6/c1-11-7-12(8-18-14-16-5-2-6-17-14)3-4-13(11)20-10-15-9-19-20/h2-7,9-10H,8H2,1H3,(H,16,17,18).
What are the key properties of N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine?
N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 266.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 86804409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).