N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline

C15H22N4 — CID 54866327

IUPACN-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCC(C)CC(C)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C15H22N4/c1-12(2)7-13(3)18-15-6-4-5-14(8-15)9-19-11-16-10-17-19/h4-6,8,10-13,18H,7,9H2,1-3H3
InChIKeyDGVPRXIAONUYOK-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.17
Rot. Bonds6

About N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline

N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 54866327) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID54866327
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC NameN-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCC(C)CC(C)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C15H22N4/c1-12(2)7-13(3)18-15-6-4-5-14(8-15)9-19-11-16-10-17-19/h4-6,8,10-13,18H,7,9H2,1-3H3
InChIKeyDGVPRXIAONUYOK-UHFFFAOYSA-N
XLogP3.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60931153
N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 63945937
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60931906
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
3-(ethylamino)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62853447
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866209
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 54866327) is N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline is CC(C)CC(C)Nc1cccc(Cn2cncn2)c1.
What is the InChIKey of N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is DGVPRXIAONUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-12(2)7-13(3)18-15-6-4-5-14(8-15)9-19-11-16-10-17-19/h4-6,8,10-13,18H,7,9H2,1-3H3.
What are the key properties of N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 258.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 54866327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).