N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide

C12H21N5O2 — CID 55252231

IUPACN-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC1CCC(OCCCNC(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C12H21N5O2/c13-9-2-4-10(5-3-9)19-7-1-6-14-12(18)11-15-8-16-17-11/h8-10H,1-7,13H2,(H,14,18)(H,15,16,17)
InChIKeyYEPKIGKVJQNKKR-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.21
Rot. Bonds6

About N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide

N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 55252231) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID55252231
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC1CCC(OCCCNC(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C12H21N5O2/c13-9-2-4-10(5-3-9)19-7-1-6-14-12(18)11-15-8-16-17-11/h8-10H,1-7,13H2,(H,14,18)(H,15,16,17)
InChIKeyYEPKIGKVJQNKKR-UHFFFAOYSA-N
XLogP0.21
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide (CID 55252231) is N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide is NC1CCC(OCCCNC(=O)c2ncn[nH]2)CC1.
What is the InChIKey of N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YEPKIGKVJQNKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c13-9-2-4-10(5-3-9)19-7-1-6-14-12(18)11-15-8-16-17-11/h8-10H,1-7,13H2,(H,14,18)(H,15,16,17).
What are the key properties of N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide?
N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminocyclohexyl)oxypropyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 55252231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).