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

C14H20N4O — CID 115928776

IUPACN-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCOC(C)C(C)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C14H20N4O/c1-11(12(2)19-3)17-14-6-4-13(5-7-14)8-18-10-15-9-16-18/h4-7,9-12,17H,8H2,1-3H3
InChIKeyPUHJQXOXJCALLQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.16
Rot. Bonds6

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

N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 115928776) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID115928776
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC NameN-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCOC(C)C(C)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C14H20N4O/c1-11(12(2)19-3)17-14-6-4-13(5-7-14)8-18-10-15-9-16-18/h4-7,9-12,17H,8H2,1-3H3
InChIKeyPUHJQXOXJCALLQ-UHFFFAOYSA-N
XLogP2.16
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine
CID 103387948
N-(1-cyclopropylpropyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 64917969
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
3-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62851988
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 120564502
N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18161214
[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate
CID 162357919

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline (CID 115928776) is N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline is COC(C)C(C)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is PUHJQXOXJCALLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-11(12(2)19-3)17-14-6-4-13(5-7-14)8-18-10-15-9-16-18/h4-7,9-12,17H,8H2,1-3H3.
What are the key properties of N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline?
N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 260.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 115928776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).