N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide

C16H18N4O2S — CID 95907881

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1(O)Cc2ccccc2C1
InChIInChI=1S/C16H18N4O2S/c21-14(16(22)7-10-3-1-2-4-11(10)8-16)17-9-13-18-19-15(23)20(13)12-5-6-12/h1-4,12,22H,5-9H2,(H,17,21)(H,19,23)
InChIKeyGRVBMQIPPCCJIQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.42
Rot. Bonds4

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide (PubChem CID 95907881) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
PubChem CID95907881
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1(O)Cc2ccccc2C1
InChIInChI=1S/C16H18N4O2S/c21-14(16(22)7-10-3-1-2-4-11(10)8-16)17-9-13-18-19-15(23)20(13)12-5-6-12/h1-4,12,22H,5-9H2,(H,17,21)(H,19,23)
InChIKeyGRVBMQIPPCCJIQ-UHFFFAOYSA-N
XLogP1.42
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide
CID 95907882
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide
CID 95907883
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)-2-hydroxypropanamide
CID 102558741
2-hydroxy-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1,3-dihydroindene-2-carboxamide
CID 95908244
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 96568983
N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 99709394
N-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 99709397
(2R,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide
CID 99813419
(2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide
CID 99813420
(2R,3R)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide
CID 99813421
(2S,3R)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide
CID 99813422
(2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
CID 99813452

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide (CID 95907881) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1(O)Cc2ccccc2C1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide?
The InChIKey is GRVBMQIPPCCJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-14(16(22)7-10-3-1-2-4-11(10)8-16)17-9-13-18-19-15(23)20(13)12-5-6-12/h1-4,12,22H,5-9H2,(H,17,21)(H,19,23).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 95907881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).