1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine

C13H27N5 — CID 79086953

IUPAC1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine
SMILESCCNC(CCN(CC)CC)Cc1ncnn1C
InChIInChI=1S/C13H27N5/c1-5-14-12(8-9-18(6-2)7-3)10-13-15-11-16-17(13)4/h11-12,14H,5-10H2,1-4H3
InChIKeyQWUXYWGZZVCVRW-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.07
Rot. Bonds9

About 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine

1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine (PubChem CID 79086953) has the molecular formula C13H27N5 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine
PubChem CID79086953
Molecular FormulaC13H27N5
Molecular Weight253.39 g/mol
Exact Mass253.23
IUPAC Name1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine
SMILESCCNC(CCN(CC)CC)Cc1ncnn1C
InChIInChI=1S/C13H27N5/c1-5-14-12(8-9-18(6-2)7-3)10-13-15-11-16-17(13)4/h11-12,14H,5-10H2,1-4H3
InChIKeyQWUXYWGZZVCVRW-UHFFFAOYSA-N
XLogP1.07
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,1-N,3-N-triethyl-4-(1-ethylimidazol-2-yl)butane-1,3-diamine
CID 79762134
3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346632
N-ethyl-4,6,6-trimethyl-1-(2-methyl-1,2,4-triazol-3-yl)heptan-2-amine
CID 104997840
N-ethyl-1-(1-methoxycyclopentyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104611168
N-ethyl-1-(1-methoxycyclobutyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 116714430
N-ethyl-1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66053104
N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(oxan-2-yl)propan-2-amine
CID 113391595
1-(2-methyl-1,2,4-triazol-3-yl)-N-propan-2-ylhexan-2-amine
CID 79413166
1-N,1-N,3-N-triethyl-5-(1-methylpyrazol-4-yl)pentane-1,3-diamine
CID 103011204
4-ethoxy-N-ethyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105162685
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]heptan-4-amine
CID 115677442
4-(3,5-difluorophenyl)-1-N,1-N,3-N-triethylbutane-1,3-diamine
CID 105406565

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine (CID 79086953) is 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine is CCNC(CCN(CC)CC)Cc1ncnn1C.
What is the InChIKey of 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine?
The InChIKey is QWUXYWGZZVCVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5/c1-5-14-12(8-9-18(6-2)7-3)10-13-15-11-16-17(13)4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine?
1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine has a molecular weight of 253.39 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine is sourced from PubChem (CID 79086953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).