(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide

C14H15ClN4OS — CID 37001648

IUPAC(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](C(=O)N[C@@H]1CCSc2ccc(Cl)cc21)n1cncn1
InChIInChI=1S/C14H15ClN4OS/c1-9(19-8-16-7-17-19)14(20)18-12-4-5-21-13-3-2-10(15)6-11(12)13/h2-3,6-9,12H,4-5H2,1H3,(H,18,20)/t9-,12-/m1/s1
InChIKeyZWTSBJIPGOKHGF-BXKDBHETSA-N
MW322.82 g/mol
LogP2.85
Rot. Bonds3

About (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide

(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 37001648) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID37001648
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](C(=O)N[C@@H]1CCSc2ccc(Cl)cc21)n1cncn1
InChIInChI=1S/C14H15ClN4OS/c1-9(19-8-16-7-17-19)14(20)18-12-4-5-21-13-3-2-10(15)6-11(12)13/h2-3,6-9,12H,4-5H2,1H3,(H,18,20)/t9-,12-/m1/s1
InChIKeyZWTSBJIPGOKHGF-BXKDBHETSA-N
XLogP2.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide (CID 37001648) is (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@H](C(=O)N[C@@H]1CCSc2ccc(Cl)cc21)n1cncn1.
What is the InChIKey of (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ZWTSBJIPGOKHGF-BXKDBHETSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-9(19-8-16-7-17-19)14(20)18-12-4-5-21-13-3-2-10(15)6-11(12)13/h2-3,6-9,12H,4-5H2,1H3,(H,18,20)/t9-,12-/m1/s1.
What are the key properties of (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide?
(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 322.82 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 37001648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).