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

C19H24N4O2 — CID 97155470

IUPAC(3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCc1nncn1C1CCCCC1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C19H24N4O2/c24-19(15-10-14-6-4-5-9-17(14)25-12-15)20-11-18-22-21-13-23(18)16-7-2-1-3-8-16/h4-6,9,13,15-16H,1-3,7-8,10-12H2,(H,20,24)/t15-/m0/s1
InChIKeyMHBYLBVQHWQGFM-HNNXBMFYSA-N
MW340.43 g/mol
LogP2.65
Rot. Bonds4

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

(3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97155470) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97155470
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCc1nncn1C1CCCCC1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C19H24N4O2/c24-19(15-10-14-6-4-5-9-17(14)25-12-15)20-11-18-22-21-13-23(18)16-7-2-1-3-8-16/h4-6,9,13,15-16H,1-3,7-8,10-12H2,(H,20,24)/t15-/m0/s1
InChIKeyMHBYLBVQHWQGFM-HNNXBMFYSA-N
XLogP2.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64867410
(3S)-N-(furan-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97275381
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 115577899
(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 94122493
(3R)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51546919
(3S)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279784
(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95172963
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72873004
2-[4-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120698888

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 97155470) is (3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCc1nncn1C1CCCCC1)[C@@H]1COc2ccccc2C1.
What is the InChIKey of (3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is MHBYLBVQHWQGFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O2/c24-19(15-10-14-6-4-5-9-17(14)25-12-15)20-11-18-22-21-13-23(18)16-7-2-1-3-8-16/h4-6,9,13,15-16H,1-3,7-8,10-12H2,(H,20,24)/t15-/m0/s1.
What are the key properties of (3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97155470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).