4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

C14H21F3N6O2 — CID 36580755

IUPAC4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C14H21F3N6O2/c15-14(16,17)11-21-12(23-22-11)20-10(24)7-4-8-18-13(25)19-9-5-2-1-3-6-9/h9H,1-8H2,(H2,18,19,25)(H2,20,21,22,23,24)
InChIKeyOULRRIPUKMXSTH-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.17
Rot. Bonds6

About 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (PubChem CID 36580755) has the molecular formula C14H21F3N6O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
PubChem CID36580755
Molecular FormulaC14H21F3N6O2
Molecular Weight362.36 g/mol
Exact Mass362.17
IUPAC Name4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C14H21F3N6O2/c15-14(16,17)11-21-12(23-22-11)20-10(24)7-4-8-18-13(25)19-9-5-2-1-3-6-9/h9H,1-8H2,(H2,18,19,25)(H2,20,21,22,23,24)
InChIKeyOULRRIPUKMXSTH-UHFFFAOYSA-N
XLogP2.17
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (CID 36580755) is 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is O=C(CCCNC(=O)NC1CCCCC1)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The InChIKey is OULRRIPUKMXSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6O2/c15-14(16,17)11-21-12(23-22-11)20-10(24)7-4-8-18-13(25)19-9-5-2-1-3-6-9/h9H,1-8H2,(H2,18,19,25)(H2,20,21,22,23,24).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide has a molecular weight of 362.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 36580755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).