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

C16H24N4 — CID 63945937

IUPACN-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCCCCC(CC)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C16H24N4/c1-3-5-8-15(4-2)19-16-9-6-7-14(10-16)11-20-13-17-12-18-20/h6-7,9-10,12-13,15,19H,3-5,8,11H2,1-2H3
InChIKeySLLAQTVFGCOCRX-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.71
Rot. Bonds8

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

N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 63945937) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID63945937
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCCCCC(CC)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C16H24N4/c1-3-5-8-15(4-2)19-16-9-6-7-14(10-16)11-20-13-17-12-18-20/h6-7,9-10,12-13,15,19H,3-5,8,11H2,1-2H3
InChIKeySLLAQTVFGCOCRX-UHFFFAOYSA-N
XLogP3.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.71
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-(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-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
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
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
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

Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 63945937) is N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline is CCCCC(CC)Nc1cccc(Cn2cncn2)c1.
What is the InChIKey of N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is SLLAQTVFGCOCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-3-5-8-15(4-2)19-16-9-6-7-14(10-16)11-20-13-17-12-18-20/h6-7,9-10,12-13,15,19H,3-5,8,11H2,1-2H3.
What are the key properties of N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 272.40 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 63945937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).