N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline

C17H26N4 — CID 60931153

IUPACN-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCCC(C)CC(CC)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C17H26N4/c1-4-14(3)9-16(5-2)20-17-8-6-7-15(10-17)11-21-13-18-12-19-21/h6-8,10,12-14,16,20H,4-5,9,11H2,1-3H3
InChIKeyQWPSQAFMVPHROV-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.95
Rot. Bonds8

About N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline

N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 60931153) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID60931153
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCCC(C)CC(CC)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C17H26N4/c1-4-14(3)9-16(5-2)20-17-8-6-7-15(10-17)11-21-13-18-12-19-21/h6-8,10,12-14,16,20H,4-5,9,11H2,1-3H3
InChIKeyQWPSQAFMVPHROV-UHFFFAOYSA-N
XLogP3.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 63945937
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866327
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
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
3-(ethylamino)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62853447
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734

Frequently Asked Questions

What is the IUPAC name of N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 60931153) is N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline is CCC(C)CC(CC)Nc1cccc(Cn2cncn2)c1.
What is the InChIKey of N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is QWPSQAFMVPHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-4-14(3)9-16(5-2)20-17-8-6-7-15(10-17)11-21-13-18-12-19-21/h6-8,10,12-14,16,20H,4-5,9,11H2,1-3H3.
What are the key properties of N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 286.42 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 60931153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).