N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine

C12H16N4 — CID 63943267

IUPACN-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(-n2cncn2)c1
InChIInChI=1S/C12H16N4/c1-2-6-13-8-11-4-3-5-12(7-11)16-10-14-9-15-16/h3-5,7,9-10,13H,2,6,8H2,1H3
InChIKeyYIHCBYAQAVZPOE-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.77
Rot. Bonds5

About N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine

N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 63943267) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
PubChem CID63943267
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(-n2cncn2)c1
InChIInChI=1S/C12H16N4/c1-2-6-13-8-11-4-3-5-12(7-11)16-10-14-9-15-16/h3-5,7,9-10,13H,2,6,8H2,1H3
InChIKeyYIHCBYAQAVZPOE-UHFFFAOYSA-N
XLogP1.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 114062881
2-N,3-N-bis[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazine-2,3-diamine
CID 166216423
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
1-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119781695
4-[3-(propylaminomethyl)phenyl]-1,2,4-triazolidine-3,5-dione
CID 107409816
2-(6-methyl-3-pyridinyl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167895237
(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 124606786
3-chloro-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]benzenesulfonamide
CID 56805967
6-methoxy-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 122150605
3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
CID 166319108
N-[[4,6-dimethyl-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62294676
4-[3-(1,2,4-triazol-1-yl)phenyl]butanoic acid
CID 117334098

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine (CID 63943267) is N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1cccc(-n2cncn2)c1.
What is the InChIKey of N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is YIHCBYAQAVZPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-6-13-8-11-4-3-5-12(7-11)16-10-14-9-15-16/h3-5,7,9-10,13H,2,6,8H2,1H3.
What are the key properties of N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 216.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63943267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).