(3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C14H16N4O2S — CID 97273486

IUPAC(3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C14H16N4O2S/c19-13(15-5-6-21-14-16-9-17-18-14)11-7-10-3-1-2-4-12(10)20-8-11/h1-4,9,11H,5-8H2,(H,15,19)(H,16,17,18)/t11-/m0/s1
InChIKeySOIMVPUBKSCRCR-NSHDSACASA-N
MW304.38 g/mol
LogP1.26
Rot. Bonds5

About (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97273486) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97273486
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name(3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C14H16N4O2S/c19-13(15-5-6-21-14-16-9-17-18-14)11-7-10-3-1-2-4-12(10)20-8-11/h1-4,9,11H,5-8H2,(H,15,19)(H,16,17,18)/t11-/m0/s1
InChIKeySOIMVPUBKSCRCR-NSHDSACASA-N
XLogP1.26
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 97273486) is (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCCSc1ncn[nH]1)[C@@H]1COc2ccccc2C1.
What is the InChIKey of (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is SOIMVPUBKSCRCR-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-13(15-5-6-21-14-16-9-17-18-14)11-7-10-3-1-2-4-12(10)20-8-11/h1-4,9,11H,5-8H2,(H,15,19)(H,16,17,18)/t11-/m0/s1.
What are the key properties of (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 304.38 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97273486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).