2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine

C10H13N5 — CID 64546108

IUPAC2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
SMILESCc1cc(N)ccc1NCc1ncn[nH]1
InChIInChI=1S/C10H13N5/c1-7-4-8(11)2-3-9(7)12-5-10-13-6-14-15-10/h2-4,6,12H,5,11H2,1H3,(H,13,14,15)
InChIKeyGHIQYOGBCYRRNG-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.31
Rot. Bonds3

About 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine

2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine (PubChem CID 64546108) has the molecular formula C10H13N5 and a molecular weight of 203.25 g/mol. Its IUPAC name is 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
PubChem CID64546108
Molecular FormulaC10H13N5
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC Name2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
SMILESCc1cc(N)ccc1NCc1ncn[nH]1
InChIInChI=1S/C10H13N5/c1-7-4-8(11)2-3-9(7)12-5-10-13-6-14-15-10/h2-4,6,12H,5,11H2,1H3,(H,13,14,15)
InChIKeyGHIQYOGBCYRRNG-UHFFFAOYSA-N
XLogP1.31
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 64546890
4-fluoro-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64546694
2-methyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,4-diamine
CID 63280783
5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 107931259
2-(4-amino-2-methylanilino)ethanol;hydrate
CID 70505046
2-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidine-2,5-diamine
CID 64546102
4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 61360412
5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690
2-methyl-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
CID 62041099
5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine
CID 64546495
5-amino-N-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzenesulfonamide
CID 103287111
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 65484002

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine (CID 64546108) is 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine is Cc1cc(N)ccc1NCc1ncn[nH]1.
What is the InChIKey of 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
The InChIKey is GHIQYOGBCYRRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5/c1-7-4-8(11)2-3-9(7)12-5-10-13-6-14-15-10/h2-4,6,12H,5,11H2,1H3,(H,13,14,15).
What are the key properties of 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine has a molecular weight of 203.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 64546108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).