4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride

C16H16ClN3O2S — CID 175972736

IUPAC4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.O=c1[nH]ncn1Cc1ccc(-c2ccc3c(c2)CCCO3)s1
InChIInChI=1S/C16H15N3O2S.ClH/c20-16-18-17-10-19(16)9-13-4-6-15(22-13)12-3-5-14-11(8-12)2-1-7-21-14;/h3-6,8,10H,1-2,7,9H2,(H,18,20);1H
InChIKeySNZXNTAWYZEBEY-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.10
Rot. Bonds3

About 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride

4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride (PubChem CID 175972736) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride.

Molecular Properties

Compound Name4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride
PubChem CID175972736
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.O=c1[nH]ncn1Cc1ccc(-c2ccc3c(c2)CCCO3)s1
InChIInChI=1S/C16H15N3O2S.ClH/c20-16-18-17-10-19(16)9-13-4-6-15(22-13)12-3-5-14-11(8-12)2-1-7-21-14;/h3-6,8,10H,1-2,7,9H2,(H,18,20);1H
InChIKeySNZXNTAWYZEBEY-UHFFFAOYSA-N
XLogP3.10
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride?
The IUPAC name of 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride (CID 175972736) is 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride.
What is the SMILES notation for 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride?
The canonical SMILES for 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride is Cl.O=c1[nH]ncn1Cc1ccc(-c2ccc3c(c2)CCCO3)s1.
What is the InChIKey of 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride?
The InChIKey is SNZXNTAWYZEBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S.ClH/c20-16-18-17-10-19(16)9-13-4-6-15(22-13)12-3-5-14-11(8-12)2-1-7-21-14;/h3-6,8,10H,1-2,7,9H2,(H,18,20);1H.
What are the key properties of 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride?
4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;hydrochloride is sourced from PubChem (CID 175972736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).