N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C15H20N4O2S2 — CID 99813783

IUPACN-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NC[C@H]1CCC[C@@H]1O
InChIInChI=1S/C15H20N4O2S2/c20-11-4-1-3-10(11)9-16-13(21)6-7-19-14(17-18-15(19)22)12-5-2-8-23-12/h2,5,8,10-11,20H,1,3-4,6-7,9H2,(H,16,21)(H,18,22)/t10-,11+/m1/s1
InChIKeyNTWSPHZMRKSFSE-MNOVXSKESA-N
MW352.49 g/mol
LogP2.34
Rot. Bonds6

About N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 99813783) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID99813783
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC NameN-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NC[C@H]1CCC[C@@H]1O
InChIInChI=1S/C15H20N4O2S2/c20-11-4-1-3-10(11)9-16-13(21)6-7-19-14(17-18-15(19)22)12-5-2-8-23-12/h2,5,8,10-11,20H,1,3-4,6-7,9H2,(H,16,21)(H,18,22)/t10-,11+/m1/s1
InChIKeyNTWSPHZMRKSFSE-MNOVXSKESA-N
XLogP2.34
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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CID 18121181
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CID 99716987
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3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(3-tricyclo[3.2.1.02,4]octanyl)propanamide
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CID 51230882
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CID 16574037
N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60573335

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 99813783) is N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NC[C@H]1CCC[C@@H]1O.
What is the InChIKey of N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is NTWSPHZMRKSFSE-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20N4O2S2/c20-11-4-1-3-10(11)9-16-13(21)6-7-19-14(17-18-15(19)22)12-5-2-8-23-12/h2,5,8,10-11,20H,1,3-4,6-7,9H2,(H,16,21)(H,18,22)/t10-,11+/m1/s1.
What are the key properties of N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 352.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 99813783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).