1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide

C14H16N4O — CID 50949655

IUPAC1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2n[nH]c(CCc3ccccc3)n2)CC1
InChIInChI=1S/C14H16N4O/c15-12(19)14(8-9-14)13-16-11(17-18-13)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,15,19)(H,16,17,18)
InChIKeyPBAHDXHWRYRAMO-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.11
Rot. Bonds5

About 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide

1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 50949655) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
PubChem CID50949655
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2n[nH]c(CCc3ccccc3)n2)CC1
InChIInChI=1S/C14H16N4O/c15-12(19)14(8-9-14)13-16-11(17-18-13)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,15,19)(H,16,17,18)
InChIKeyPBAHDXHWRYRAMO-UHFFFAOYSA-N
XLogP1.11
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-3-amino-3-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]prop-2-enamide
CID 162388056
2-[3-(1-phenylcyclobutyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 55182307
3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338115
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79601055
3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338132
1-phenylcyclopropane-1-carboxamide;hydrochloride
CID 57461944
3-(2-phenylethyl)-5-propyl-1H-1,2,4-triazole
CID 61337716
3-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 79426364
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91539462
4-(2-phenylethyl)benzamide
CID 23130460
1-(1H-benzimidazol-2-yl)cyclopropane-1-carboxamide
CID 91134350

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide (CID 50949655) is 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide is NC(=O)C1(c2n[nH]c(CCc3ccccc3)n2)CC1.
What is the InChIKey of 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is PBAHDXHWRYRAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c15-12(19)14(8-9-14)13-16-11(17-18-13)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,15,19)(H,16,17,18).
What are the key properties of 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 256.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 50949655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).