(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C15H17ClN4O2 — CID 94122493

IUPAC(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C15H17ClN4O2/c1-2-20-9-18-19-14(20)7-17-15(21)11-5-10-6-12(16)3-4-13(10)22-8-11/h3-4,6,9,11H,2,5,7-8H2,1H3,(H,17,21)/t11-/m0/s1
InChIKeyOSINXCCAYUIXAS-NSHDSACASA-N
MW320.78 g/mol
LogP1.82
Rot. Bonds4

About (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 94122493) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID94122493
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C15H17ClN4O2/c1-2-20-9-18-19-14(20)7-17-15(21)11-5-10-6-12(16)3-4-13(10)22-8-11/h3-4,6,9,11H,2,5,7-8H2,1H3,(H,17,21)/t11-/m0/s1
InChIKeyOSINXCCAYUIXAS-NSHDSACASA-N
XLogP1.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

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Related Compounds

6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8545468
(3R)-6-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51940426
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245316
(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9088165
(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8533007
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51074134

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 94122493) is (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is CCn1cnnc1CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is OSINXCCAYUIXAS-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-2-20-9-18-19-14(20)7-17-15(21)11-5-10-6-12(16)3-4-13(10)22-8-11/h3-4,6,9,11H,2,5,7-8H2,1H3,(H,17,21)/t11-/m0/s1.
What are the key properties of (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 320.78 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 94122493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).