5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine

C15H23N5O — CID 103387948

IUPAC5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine
SMILESCOCC(CCCN)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C15H23N5O/c1-21-10-15(3-2-8-16)19-14-6-4-13(5-7-14)9-20-12-17-11-18-20/h4-7,11-12,15,19H,2-3,8-10,16H2,1H3
InChIKeyMNKLIAQERJPBDQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.49
Rot. Bonds9

About 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine

5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine (PubChem CID 103387948) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine.

Molecular Properties

Compound Name5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine
PubChem CID103387948
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine
SMILESCOCC(CCCN)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C15H23N5O/c1-21-10-15(3-2-8-16)19-14-6-4-13(5-7-14)9-20-12-17-11-18-20/h4-7,11-12,15,19H,2-3,8-10,16H2,1H3
InChIKeyMNKLIAQERJPBDQ-UHFFFAOYSA-N
XLogP1.49
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine?
The IUPAC name of 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine (CID 103387948) is 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine.
What is the SMILES notation for 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine?
The canonical SMILES for 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine is COCC(CCCN)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine?
The InChIKey is MNKLIAQERJPBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-21-10-15(3-2-8-16)19-14-6-4-13(5-7-14)9-20-12-17-11-18-20/h4-7,11-12,15,19H,2-3,8-10,16H2,1H3.
What are the key properties of 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine?
5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine has a molecular weight of 289.38 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentane-1,4-diamine is sourced from PubChem (CID 103387948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).