N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H23ClN4O2S2 — CID 55418598

IUPACN-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1CC1CCCO1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H23ClN4O2S2/c1-14(20(27)23-12-15-6-2-3-8-17(15)22)30-21-25-24-19(18-9-5-11-29-18)26(21)13-16-7-4-10-28-16/h2-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,1H3,(H,23,27)
InChIKeyALAURAROHLACHA-UHFFFAOYSA-N
MW463.03 g/mol
LogP4.64
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55418598) has the molecular formula C21H23ClN4O2S2 and a molecular weight of 463.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55418598
Molecular FormulaC21H23ClN4O2S2
Molecular Weight463.03 g/mol
Exact Mass462.10
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1CC1CCCO1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H23ClN4O2S2/c1-14(20(27)23-12-15-6-2-3-8-17(15)22)30-21-25-24-19(18-9-5-11-29-18)26(21)13-16-7-4-10-28-16/h2-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,1H3,(H,23,27)
InChIKeyALAURAROHLACHA-UHFFFAOYSA-N
XLogP4.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418677
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98408948
N-(1,3-benzodioxol-5-yl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4880582
(2R)-N-(9,10-dioxoanthracen-2-yl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98408947
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42051872
N-[(2-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537537
(2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40794982
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942115
(2S)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40937981
(2R)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40937982
N-benzyl-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18076072

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55418598) is N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2cccs2)n1CC1CCCO1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ALAURAROHLACHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S2/c1-14(20(27)23-12-15-6-2-3-8-17(15)22)30-21-25-24-19(18-9-5-11-29-18)26(21)13-16-7-4-10-28-16/h2-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,1H3,(H,23,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 463.03 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55418598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).