N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C16H19N5OS — CID 102556768

IUPACN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(NCCc1n[nH]c(=S)n1C1CC1)C1CC1c1cccnc1
InChIInChI=1S/C16H19N5OS/c22-15(13-8-12(13)10-2-1-6-17-9-10)18-7-5-14-19-20-16(23)21(14)11-3-4-11/h1-2,6,9,11-13H,3-5,7-8H2,(H,18,22)(H,20,23)
InChIKeyMRPLSZGVQXMNPX-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.13
Rot. Bonds6

About N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 102556768) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID102556768
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC NameN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(NCCc1n[nH]c(=S)n1C1CC1)C1CC1c1cccnc1
InChIInChI=1S/C16H19N5OS/c22-15(13-8-12(13)10-2-1-6-17-9-10)18-7-5-14-19-20-16(23)21(14)11-3-4-11/h1-2,6,9,11-13H,3-5,7-8H2,(H,18,22)(H,20,23)
InChIKeyMRPLSZGVQXMNPX-UHFFFAOYSA-N
XLogP2.13
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 95179182
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 102556905
trans-(1S,2S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 99789608
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(3-hydroxyphenyl)cyclopropane-1-carboxamide
CID 102558496
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 56803793
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 95179165
cis-(1R,2S)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 97222508
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide
CID 99812071
trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 99294319
2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 102559086
cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 95178723
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 102556746

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 102556768) is N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is O=C(NCCc1n[nH]c(=S)n1C1CC1)C1CC1c1cccnc1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is MRPLSZGVQXMNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c22-15(13-8-12(13)10-2-1-6-17-9-10)18-7-5-14-19-20-16(23)21(14)11-3-4-11/h1-2,6,9,11-13H,3-5,7-8H2,(H,18,22)(H,20,23).
What are the key properties of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 102556768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).